2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 788760
• 分子式: C17H26FN3O3
• 平均质量: 339.4050432
• 单一同位素质量: 339.19581993
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C17H26FN3O3/c1-19(10-14-4-2-3-5-16(14)18)13-17(24)21-7-6-20(8-9-22)11-15(23)12-21/h2-5,15,22-23H,6-13H2,1H3
• InChIKey: RWFMMZGXKZGRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[N-(2-fluorobenzyl)-N-methylglycyl]-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.463603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8446536
• LogD (pH = 7.4): -0.6370379
• Log P: -0.29758003
• 摩尔折射率: 90.8222 cm^3
• 极化性: 35.047817 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.44
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6